导航

HEAS Data Platform · 材料科学计算数据库

Cs2ScTe2

Alexandria ALEX

Alex-ID: agm005962992 · 空间群: Ibam (#72)

基础信息

化学式
Cs2ScTe2
Alex-ID
agm005962992
元素数
3
位点数
10
空间群
Ibam (#72)
晶系
orthorhombic
体积
471.63
ų
晶胞参数 a
7.2421
Å
晶胞参数 b
8.3600
Å
晶胞参数 c
9.5534
Å
α 角
115.95
°
β 角
112.27
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2ScTe2
Cs
4.00 · 40.0%
Sc
2.00 · 20.0%
Te
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0503
eV/atom
形成能
-1.0625
eV/atom
校正后总能量
-39.2809
eV
原始总能量
-39.2809
eV

电子结构

间接带隙
0.1528
eV
直接带隙
0.2647
eV
费米能级态密度
3.2332
总磁矩
2.0180
μB

其他信息

原型 ID

AB2C2_1646_spg72

分解产物

Cs3ScTe3 Sc9Te2 Cs2Te

计算时间

2023-08-04 08:38:04.353112

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962992).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005962992
data_agm005962992
_cell_length_a     7.24212
_cell_length_b     8.35997
_cell_length_c     9.55340
_cell_angle_alpha  115.94696
_cell_angle_beta   112.27382
_cell_angle_gamma  90.00000
_cell_volume       471.63352
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.85165 0.68956 0.70329 1.00000
  Cs2 Cs 0.14835 0.31044 0.29671 1.00000
  Cs3 Cs 0.64835 0.98627 0.29671 1.00000
  Cs4 Cs 0.35165 0.01373 0.70329 1.00000
  Sc1 Sc 0.75000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.50000 0.00000 1.00000
  Te1 Te 0.39879 0.59020 0.79759 1.00000
  Te2 Te 0.60121 0.40980 0.20241 1.00000
  Te3 Te 0.10121 0.79261 0.20241 1.00000
  Te4 Te 0.89879 0.20739 0.79759 1.00000
获取直接链接